Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 741 | |
|---|---|---|
| Name: | (3E)-1,3-hexadiene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3/b6-5+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 254.15 |
experimental value |
| 249 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 246.35 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 251.05 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 254.34 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 250.18 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.07 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.78 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 27.06 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 20.63 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |